Geometry & MOs

Info

ID:	64578
PubChem CID:	29203046
Reduced:	FOSN4H25C26 (1)
Stoich.:	ABCD4E25F26 (1)
Weight, g/mol:	472.173311
ΔH_f, kcal/mol:	26.1
Dipole, Da:	4.54
IP(EA), eV:	-9.06(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N(C)CC1=CC=CC=C1)SC2=NN=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations